|
Analytical
Chemistry
Atomic
and Molecular Physics
Biometrics
Biotechnology
Chemical
and Crystal Structure
Chemical
Kinetics
Chemistry
Communications
Construction
Environmental
Data
Fire
Fluids
International
Trade
Law
Enforcement
Materials
Properties
Mathematical
Databases, Software and Tools
Optical
Character Recognition
Physics
Product
Design
Surface
Data
Text
and Video Retrieval
Thermophysical
and Thermochemical
|
 |
NIST
Standard Reference Database 1A
NIST/EPA/NIH
Mass Spectral Library with Search Program: (Data Version: NIST 08,
Software Version 2.0f)
This database
is the product of a multiyear, comprehensive evaluation and expansion
of the world's most widely used mass spectral reference library.
(available ONLY from distributors)
|
Contents of the NIST/EPA/NIH (NIST 08) Mass Spectral Library |
| Library Name |
Library Description |
Library Contents |
| mainlib |
Main EI MS library |
191,436 spectra |
| replib |
Replicate spectra |
28,307 spectra |
| nist_salts |
EI Salt Library |
717 spectra |
| nist_msms |
MS/MS Library |
14,802 spectra of 3,898 positive and 1,410 negative
ions |
| nist_ri |
Retention Index Library |
293,247 Kovats RI values for 44,008 compounds |
Evaluation
and Quality Control
- Each
spectrum critically examined by experienced mass spectrometrists.
- Each chemical
structure examined for correctness and consistency, using both human
and computer methods.
- Spectra of
all stereoisomers intercompared.
- Chemical
names examined by experts and IUPAC names provided.
- Thousands
of replacements of spectra with a higher quality spectra.
- Verified
CAS registry numbers.
This library
is available with Version 2.0f of the full-featured NIST MS Search
Program for Windows, which also includes integrated tools for:
- GC/MS deconvolution
(AMDIS version 2.66)
- Interpretation
of mass spectra (MS Interpreter version 2.0, a thermodynamics-based
interpreter of fragmentation)
- Chemical Substructure
Identification
New features
of the NIST
MS Search Program are:
- A spectrum
search for MS/MS spectra in MS/MS libraries
- A search
for information in the Contributor/Comment field which may be particularly
useful for certain types of information relevant to MS/MS spectra
- Flexibility
in using Name fragments in Constraints that allows specifying the
presence or absence of arbitrary parts of a name
- Five new constraints
that permit additional types searches
Please click here to view the PDF version of
Users' Guide.
A NIST 08 demo
version may be downloaded here.
System Requirements:
PC with Microsoft® Windows NT® 4.0,
Windows® 2000, Windows® XP, or Windows
Vista®; hard disk with 540 MB of available space required.
This includes
MS library, Search Program v2.0f, MS Interpreter v2.0, and AMDIS v2.66
Available
Separately
An Automated MS Deconvolution and Identification System (AMDIS)
This program extracts
the spectrum of each component in a mixture analyzed by GC/MS and identifies
target compounds. With the support of the Defense Special Weapons
Agency (DOD), it was developed at the National Institute of Standards
and Technology (NIST) for the critical task of verifying a major
international treaty, the Chemical Weapons Convention. After
two years of development and extensive testing it has been made available
to the general analytical chemistry community.
For more information
about AMDIS and to download the latest version of AMDIS please see
the AMDIS webpage:
http://chemdata.nist.gov/mass-spc/amdis
Please click
to view the PDF Version AMDIS_PDF
For
more information please contact:
Standard Reference
Data Program
National Institute of Standards and Technology
100 Bureau Dr., Stop 2300
Gaithersburg, MD 20899-2300
(301) 975-2008 (VOICE)
(301) 926-0416 (FAX)
Contact Us (E-MAIL)
The
scientific contact for the database is:
- Stephen E.
Stein
Mass Spectrometry Data Center
National Institute of Standards and Technology
Gaithersburg, MD 20899-8380
(301) 975-2505
sstein@nist.gov
Keywords:
analysis; chemical analysis; chemical databases; chemical structure;
chemistry; mass spectra; mass spectrometry.
|
